REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ok9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKLYRYH LKPXFcKXKA DDc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.076 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.227 63.200 0.046 0.000 0.593 2 L N 0.388 121.686 121.223 0.125 0.000 2.129 2 L HA -0.043 4.297 4.340 0.000 0.000 0.212 2 L C 2.353 179.294 176.870 0.118 0.000 1.087 2 L CA 2.089 57.010 54.840 0.134 0.000 0.757 2 L CB -0.755 41.384 42.059 0.134 0.000 0.896 2 L HN 0.686 nan 8.230 nan 0.000 0.434 3 F N 1.573 121.511 119.950 -0.019 0.000 2.026 3 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 3 F C 2.338 178.119 175.800 -0.032 0.000 1.133 3 F CA 2.038 60.019 58.000 -0.032 0.000 1.188 3 F CB -0.331 38.635 39.000 -0.057 0.000 0.968 3 F HN -0.018 nan 8.300 nan 0.000 0.476 4 E N 0.695 120.684 120.200 -0.352 0.000 2.023 4 E HA -0.218 4.132 4.350 0.000 0.000 0.196 4 E C 2.035 178.523 176.600 -0.187 0.000 1.003 4 E CA 1.556 57.728 56.400 -0.379 0.000 0.809 4 E CB -1.113 28.233 29.700 -0.590 0.000 0.755 4 E HN 0.418 nan 8.360 nan 0.000 0.449 5 L N 0.834 122.017 121.223 -0.067 0.000 1.991 5 L HA -0.200 4.140 4.340 0.000 0.000 0.221 5 L C 2.133 178.950 176.870 -0.089 0.000 1.079 5 L CA 2.690 57.523 54.840 -0.012 0.000 0.778 5 L CB -1.307 40.809 42.059 0.093 0.000 0.893 5 L HN 0.226 nan 8.230 nan 0.000 0.437 6 G N -0.985 107.772 108.800 -0.072 0.000 2.514 6 G HA2 -0.411 3.549 3.960 0.000 0.000 0.217 6 G HA3 -0.411 3.549 3.960 0.000 0.000 0.217 6 G C 1.715 176.540 174.900 -0.125 0.000 1.198 6 G CA 1.107 46.169 45.100 -0.064 0.000 0.780 6 G HN 0.508 nan 8.290 nan 0.000 0.565 7 K N -0.345 119.925 120.400 -0.217 0.000 2.034 7 K HA -0.149 4.171 4.320 0.000 0.000 0.214 7 K C 2.724 179.221 176.600 -0.172 0.000 1.051 7 K CA 1.879 58.030 56.287 -0.226 0.000 0.931 7 K CB -0.261 32.038 32.500 -0.335 0.000 0.715 7 K HN 0.347 nan 8.250 nan 0.000 0.446 8 M N 0.342 119.839 119.600 -0.173 0.000 2.080 8 M HA -0.213 4.267 4.480 0.000 0.000 0.260 8 M C 2.215 178.399 176.300 -0.193 0.000 1.068 8 M CA 1.669 56.832 55.300 -0.228 0.000 1.109 8 M CB -0.406 32.017 32.600 -0.294 0.000 1.342 8 M HN 0.221 nan 8.290 nan 0.000 0.405 9 I N 0.094 120.560 120.570 -0.172 0.000 2.208 9 I HA -0.326 3.844 4.170 0.000 0.000 0.245 9 I C 2.491 178.541 176.117 -0.111 0.000 1.097 9 I CA 1.159 62.363 61.300 -0.160 0.000 1.363 9 I CB -0.488 37.431 38.000 -0.136 0.000 1.051 9 I HN 0.376 nan 8.210 nan 0.000 0.413 10 L N 0.569 121.724 121.223 -0.113 0.000 1.976 10 L HA -0.299 4.041 4.340 0.000 0.000 0.209 10 L C 2.659 179.424 176.870 -0.175 0.000 1.071 10 L CA 1.888 56.660 54.840 -0.113 0.000 0.746 10 L CB -0.427 41.559 42.059 -0.122 0.000 0.890 10 L HN 0.331 nan 8.230 nan 0.000 0.432 11 Q N -0.559 119.064 119.800 -0.295 0.000 2.077 11 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 11 Q C 2.113 177.949 176.000 -0.273 0.000 0.989 11 Q CA 2.109 57.599 55.803 -0.523 0.000 0.853 11 Q CB 0.013 28.171 28.738 -0.967 0.000 0.907 11 Q HN 0.521 nan 8.270 nan 0.000 0.418 12 E N 0.059 120.181 120.200 -0.130 0.000 2.021 12 E HA -0.064 4.286 4.350 0.000 0.000 0.189 12 E C 1.369 177.965 176.600 -0.007 0.000 0.980 12 E CA 1.252 57.656 56.400 0.007 0.000 0.803 12 E CB -0.465 29.224 29.700 -0.019 0.000 0.766 12 E HN 0.445 nan 8.360 nan 0.000 0.449 16 K N 1.493 121.872 120.400 -0.036 0.000 2.098 16 K HA 0.262 4.582 4.320 0.000 0.000 0.261 16 K C -0.324 176.253 176.600 -0.039 0.000 0.987 16 K CA -0.849 55.399 56.287 -0.066 0.000 0.916 16 K CB 1.233 33.659 32.500 -0.124 0.000 1.039 16 K HN 0.189 nan 8.250 nan 0.000 0.455 17 N N 3.818 122.478 118.700 -0.066 0.000 2.416 17 N HA -0.017 4.723 4.740 0.000 0.000 0.271 17 N C -1.848 173.652 175.510 -0.017 0.000 1.245 17 N CA -1.078 51.950 53.050 -0.036 0.000 0.940 17 N CB 0.662 39.128 38.487 -0.036 0.000 1.175 17 N HN 0.146 nan 8.380 nan 0.000 0.483 18 P HA -0.237 nan 4.420 nan 0.000 0.218 18 P C 0.895 178.256 177.300 0.101 0.000 1.165 18 P CA 2.360 65.528 63.100 0.114 0.000 0.922 18 P CB 0.142 31.877 31.700 0.060 0.000 0.794 19 A N -0.745 122.114 122.820 0.066 0.000 1.873 19 A HA -0.222 4.098 4.320 0.000 0.000 0.215 19 A C 2.098 179.718 177.584 0.059 0.000 1.186 19 A CA 1.944 54.027 52.037 0.076 0.000 0.616 19 A CB -1.042 18.003 19.000 0.074 0.000 0.823 19 A HN 0.142 nan 8.150 nan 0.000 0.442 20 K N -0.200 120.214 120.400 0.023 0.000 2.002 20 K HA -0.084 4.236 4.320 0.000 0.000 0.209 20 K C 2.332 178.886 176.600 -0.077 0.000 1.048 20 K CA 1.751 58.045 56.287 0.013 0.000 0.930 20 K CB -0.248 32.248 32.500 -0.006 0.000 0.714 20 K HN 0.412 nan 8.250 nan 0.000 0.438 21 S N -0.197 115.356 115.700 -0.245 0.000 2.406 21 S HA -0.027 4.443 4.470 0.000 0.000 0.224 21 S C 0.967 175.175 174.600 -0.654 0.000 1.030 21 S CA 0.826 58.690 58.200 -0.560 0.000 0.958 21 S CB 0.024 62.538 63.200 -1.143 0.000 0.811 21 S HN 0.285 nan 8.310 nan 0.000 0.489 22 Y N 0.082 120.419 120.300 0.063 0.000 2.588 22 Y HA 0.422 4.972 4.550 0.000 0.000 0.247 22 Y C 1.924 177.865 175.900 0.069 0.000 1.157 22 Y CA -0.665 57.469 58.100 0.058 0.000 1.215 22 Y CB -0.372 38.073 38.460 -0.025 0.000 1.245 22 Y HN 0.223 nan 8.280 nan 0.000 0.534 23 G N 0.633 109.526 108.800 0.155 0.000 2.511 23 G HA2 0.253 4.213 3.960 0.000 0.000 0.217 23 G HA3 0.253 4.213 3.960 0.000 0.000 0.217 23 G C 0.546 175.536 174.900 0.150 0.000 1.133 23 G CA 0.713 45.901 45.100 0.146 0.000 0.792 23 G HN 0.304 nan 8.290 nan 0.000 0.539 24 A N -0.957 121.947 122.820 0.140 0.000 2.839 24 A HA 0.552 4.872 4.320 0.000 0.000 0.303 24 A C -1.736 175.899 177.584 0.084 0.000 1.181 24 A CA -0.490 51.624 52.037 0.128 0.000 0.808 24 A CB 0.245 19.355 19.000 0.184 0.000 1.391 24 A HN 0.302 nan 8.150 nan 0.000 0.433 25 Y N 1.408 121.708 120.300 -0.000 0.000 2.386 25 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 25 Y C 0.669 176.545 175.900 -0.040 0.000 1.002 25 Y CA 0.539 58.616 58.100 -0.039 0.000 1.068 25 Y CB 1.564 40.014 38.460 -0.016 0.000 1.203 25 Y HN 1.964 nan 8.280 nan 0.000 0.443 26 G N 2.591 111.166 108.800 -0.375 0.000 2.552 26 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 26 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 26 G C 0.374 175.158 174.900 -0.193 0.000 1.234 26 G CA 0.018 44.864 45.100 -0.423 0.000 0.944 26 G HN 0.966 nan 8.290 nan 0.000 0.568 27 c N 0.880 119.393 118.600 -0.146 0.000 3.038 27 c HA 0.397 4.967 4.570 0.000 0.000 0.279 27 c C 1.817 175.943 174.090 0.060 0.000 1.276 27 c CA 0.486 56.810 56.329 -0.007 0.000 1.697 27 c CB -1.213 41.291 42.510 -0.010 0.000 2.032 27 c HN 0.598 nan 8.230 nan 0.000 0.636 28 N N -0.944 117.802 118.700 0.076 0.000 2.324 28 N HA 0.038 4.778 4.740 0.000 0.000 0.235 28 N C -0.021 175.549 175.510 0.100 0.000 1.162 28 N CA 0.250 53.355 53.050 0.093 0.000 0.834 28 N CB 0.204 38.773 38.487 0.136 0.000 1.354 28 N HN 0.302 nan 8.380 nan 0.000 0.471 29 c N 2.822 121.506 118.600 0.140 0.000 2.756 29 c HA 0.673 5.243 4.570 0.000 0.000 0.504 29 c C 1.153 175.337 174.090 0.157 0.000 1.028 29 c CA -0.666 55.760 56.329 0.162 0.000 1.167 29 c CB -1.538 41.130 42.510 0.262 0.000 1.444 29 c HN 0.341 nan 8.230 nan 0.000 0.577 30 G N -0.044 108.828 108.800 0.121 0.000 2.600 30 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 30 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 30 G C 0.330 175.292 174.900 0.102 0.000 1.408 30 G CA 0.182 45.351 45.100 0.115 0.000 0.782 30 G HN 0.532 nan 8.290 nan 0.000 0.482 31 V N -1.226 118.745 119.914 0.095 0.000 3.041 31 V HA 0.275 4.395 4.120 0.000 0.000 0.260 31 V C 1.574 177.712 176.094 0.073 0.000 1.105 31 V CA 0.675 63.028 62.300 0.087 0.000 1.125 31 V CB -1.388 30.482 31.823 0.078 0.000 0.730 31 V HN 0.473 nan 8.190 nan 0.000 0.479 32 L N 0.689 121.951 121.223 0.066 0.000 2.469 32 L HA 0.531 4.871 4.340 0.000 0.000 0.172 32 L C 1.680 178.577 176.870 0.046 0.000 1.042 32 L CA 0.489 55.360 54.840 0.052 0.000 0.992 32 L CB -0.928 41.163 42.059 0.052 0.000 1.556 32 L HN 0.299 nan 8.230 nan 0.000 0.497 33 G N -1.102 107.717 108.800 0.032 0.000 3.075 33 G HA2 0.443 4.403 3.960 0.000 0.000 0.156 33 G HA3 0.443 4.403 3.960 0.000 0.000 0.156 33 G C -0.404 174.491 174.900 -0.008 0.000 1.403 33 G CA -0.706 44.400 45.100 0.009 0.000 1.033 33 G HN 0.418 nan 8.290 nan 0.000 0.589 34 R N -1.111 119.361 120.500 -0.046 0.000 2.643 34 R HA 0.636 4.976 4.340 0.000 0.000 0.272 34 R C -0.343 175.981 176.300 0.041 0.000 0.995 34 R CA -0.316 55.742 56.100 -0.070 0.000 1.032 34 R CB 1.757 31.866 30.300 -0.319 0.000 1.126 34 R HN 0.675 nan 8.270 nan 0.000 0.505 35 G N 0.653 109.540 108.800 0.145 0.000 2.692 35 G HA2 0.235 4.195 3.960 0.000 0.000 0.291 35 G HA3 0.235 4.195 3.960 0.000 0.000 0.291 35 G C -1.244 173.780 174.900 0.206 0.000 1.423 35 G CA -0.788 44.401 45.100 0.147 0.000 0.843 35 G HN 0.142 nan 8.290 nan 0.000 0.486 36 K N 1.222 121.689 120.400 0.113 0.000 2.491 36 K HA 0.118 4.438 4.320 0.000 0.000 0.279 36 K C -2.240 174.322 176.600 -0.063 0.000 1.026 36 K CA -0.890 55.403 56.287 0.009 0.000 1.070 36 K CB 0.863 33.351 32.500 -0.020 0.000 0.887 36 K HN 0.143 nan 8.250 nan 0.000 0.481 37 P HA 0.024 nan 4.420 nan 0.000 0.265 37 P C 0.508 177.664 177.300 -0.241 0.000 1.193 37 P CA -0.035 62.959 63.100 -0.176 0.000 0.765 37 P CB 0.609 32.169 31.700 -0.233 0.000 0.823 38 K N 1.878 122.054 120.400 -0.375 0.000 2.243 38 K HA 0.020 4.340 4.320 0.000 0.000 0.201 38 K C 0.669 176.991 176.600 -0.464 0.000 1.051 38 K CA 1.322 57.272 56.287 -0.562 0.000 0.970 38 K CB -0.168 31.635 32.500 -1.163 0.000 0.755 38 K HN 0.674 nan 8.250 nan 0.000 0.465 39 D N -2.995 117.213 120.400 -0.320 0.000 2.970 39 D HA 0.176 4.816 4.640 0.000 0.000 0.344 39 D C 0.688 176.955 176.300 -0.055 0.000 1.365 39 D CA -0.034 53.889 54.000 -0.128 0.000 0.910 39 D CB 0.140 40.927 40.800 -0.022 0.000 1.445 39 D HN -0.175 nan 8.370 nan 0.000 0.532 40 A N 0.199 123.017 122.820 -0.002 0.000 1.851 40 A HA -0.112 4.208 4.320 0.000 0.000 0.216 40 A C 2.064 179.647 177.584 -0.000 0.000 1.195 40 A CA 3.134 55.168 52.037 -0.006 0.000 0.622 40 A CB -1.550 17.459 19.000 0.014 0.000 0.831 40 A HN 0.641 nan 8.150 nan 0.000 0.444 41 T N -0.197 114.374 114.554 0.028 0.000 2.597 41 T HA -0.231 4.119 4.350 0.000 0.000 0.267 41 T C 1.730 176.434 174.700 0.006 0.000 1.053 41 T CA 2.069 64.157 62.100 -0.020 0.000 1.165 41 T CB -0.572 68.202 68.868 -0.157 0.000 0.863 41 T HN 0.619 nan 8.240 nan 0.000 0.427 42 D N 0.254 120.726 120.400 0.121 0.000 2.149 42 D HA -0.085 4.555 4.640 0.000 0.000 0.198 42 D C 2.289 178.618 176.300 0.047 0.000 0.990 42 D CA 0.978 55.050 54.000 0.120 0.000 0.839 42 D CB -0.181 40.630 40.800 0.018 0.000 0.948 42 D HN 0.249 nan 8.370 nan 0.000 0.460 43 R N -0.658 119.834 120.500 -0.013 0.000 2.120 43 R HA -0.102 4.238 4.340 0.000 0.000 0.234 43 R C 2.261 178.584 176.300 0.038 0.000 1.123 43 R CA 1.289 57.367 56.100 -0.036 0.000 0.975 43 R CB -0.417 29.821 30.300 -0.104 0.000 0.866 43 R HN 0.276 nan 8.270 nan 0.000 0.446 44 c N -0.278 118.323 118.600 0.001 0.000 2.386 44 c HA -0.231 4.339 4.570 0.000 0.000 0.279 44 c C 2.875 176.975 174.090 0.017 0.000 1.208 44 c CA 0.885 57.202 56.329 -0.020 0.000 1.747 44 c CB -1.124 41.325 42.510 -0.102 0.000 2.046 44 c HN 0.684 nan 8.230 nan 0.000 0.453 45 c N -0.749 117.853 118.600 0.003 0.000 2.403 45 c HA -0.173 4.397 4.570 0.000 0.000 0.277 45 c C 2.500 176.648 174.090 0.097 0.000 1.248 45 c CA 1.283 57.627 56.329 0.025 0.000 1.762 45 c CB -1.794 40.737 42.510 0.035 0.000 2.014 45 c HN 0.712 nan 8.230 nan 0.000 0.486 46 Y N 1.929 122.219 120.300 -0.016 0.000 2.097 46 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 46 Y C 2.432 178.316 175.900 -0.028 0.000 1.152 46 Y CA 2.026 60.114 58.100 -0.020 0.000 1.136 46 Y CB -0.720 37.725 38.460 -0.026 0.000 0.975 46 Y HN 0.127 nan 8.280 nan 0.000 0.498 47 V N 0.719 120.816 119.914 0.306 0.000 2.282 47 V HA -0.391 3.729 4.120 0.000 0.000 0.249 47 V C 2.559 178.665 176.094 0.020 0.000 1.057 47 V CA 2.480 64.882 62.300 0.170 0.000 1.032 47 V CB -1.075 30.817 31.823 0.115 0.000 0.645 47 V HN 0.633 nan 8.190 nan 0.000 0.447 48 H N 0.428 119.431 119.070 -0.111 0.000 2.387 48 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 48 H C 2.361 177.440 175.328 -0.415 0.000 1.099 48 H CA 1.884 57.778 56.048 -0.257 0.000 1.315 48 H CB 0.190 29.779 29.762 -0.289 0.000 1.380 48 H HN 0.416 nan 8.280 nan 0.000 0.513 49 K N -0.316 119.900 120.400 -0.308 0.000 2.103 49 K HA -0.070 4.250 4.320 0.000 0.000 0.204 49 K C 2.568 179.024 176.600 -0.239 0.000 1.052 49 K CA 0.996 57.080 56.287 -0.338 0.000 0.945 49 K CB 0.016 32.397 32.500 -0.197 0.000 0.722 49 K HN 0.258 nan 8.250 nan 0.000 0.443 50 c N 0.509 118.971 118.600 -0.231 0.000 2.425 50 c HA -0.171 4.399 4.570 0.000 0.000 0.277 50 c C 2.974 177.009 174.090 -0.092 0.000 1.280 50 c CA 0.301 56.536 56.329 -0.157 0.000 1.744 50 c CB -0.838 41.597 42.510 -0.126 0.000 1.989 50 c HN 0.654 nan 8.230 nan 0.000 0.491 51 c N -0.175 118.349 118.600 -0.126 0.000 2.413 51 c HA -0.155 4.415 4.570 0.000 0.000 0.276 51 c C 2.614 176.723 174.090 0.031 0.000 1.248 51 c CA 1.056 57.338 56.329 -0.078 0.000 1.742 51 c CB -1.495 40.926 42.510 -0.149 0.000 2.017 51 c HN 0.655 nan 8.230 nan 0.000 0.481 52 Y N 1.160 121.329 120.300 -0.218 0.000 2.181 52 Y HA 0.009 4.559 4.550 -0.000 0.000 0.288 52 Y C 1.886 177.725 175.900 -0.103 0.000 1.146 52 Y CA 0.855 58.853 58.100 -0.170 0.000 1.164 52 Y CB -1.165 37.186 38.460 -0.181 0.000 0.982 52 Y HN 0.450 nan 8.280 nan 0.000 0.515 58 L N 2.083 123.302 121.223 -0.008 0.000 2.367 58 L HA 0.253 4.593 4.340 0.000 0.000 0.275 58 L C 0.142 176.994 176.870 -0.030 0.000 1.129 58 L CA 0.363 55.186 54.840 -0.029 0.000 0.839 58 L CB 1.171 43.191 42.059 -0.065 0.000 1.133 58 L HN -0.063 nan 8.230 nan 0.000 0.453 59 T N 1.729 116.267 114.554 -0.026 0.000 3.031 59 T HA 0.588 4.938 4.350 0.000 0.000 0.305 59 T C 0.320 175.007 174.700 -0.020 0.000 0.985 59 T CA 0.317 62.404 62.100 -0.022 0.000 1.008 59 T CB 1.142 70.001 68.868 -0.014 0.000 1.005 59 T HN 0.896 nan 8.240 nan 0.000 0.444 60 G N 2.634 111.421 108.800 -0.021 0.000 2.227 60 G HA2 -0.042 3.918 3.960 0.000 0.000 0.168 60 G HA3 -0.042 3.918 3.960 0.000 0.000 0.168 60 G C 0.375 175.265 174.900 -0.016 0.000 1.006 60 G CA 0.183 45.274 45.100 -0.015 0.000 0.684 60 G HN 1.718 nan 8.290 nan 0.000 0.489 68 P HA -0.079 nan 4.420 nan 0.000 0.219 68 P C 1.258 178.426 177.300 -0.221 0.000 1.146 68 P CA 2.362 65.179 63.100 -0.471 0.000 0.808 68 P CB 0.401 31.336 31.700 -1.275 0.000 0.779 69 K N 0.026 120.365 120.400 -0.102 0.000 2.044 69 K HA 0.050 4.370 4.320 0.000 0.000 0.204 69 K C 2.264 178.879 176.600 0.025 0.000 1.045 69 K CA 1.963 58.257 56.287 0.012 0.000 0.951 69 K CB -1.746 30.774 32.500 0.033 0.000 0.738 69 K HN 0.218 nan 8.250 nan 0.000 0.443 70 K N 1.319 121.723 120.400 0.007 0.000 2.128 70 K HA 0.084 4.404 4.320 0.000 0.000 0.202 70 K C 0.778 177.386 176.600 0.014 0.000 1.050 70 K CA 0.752 57.045 56.287 0.011 0.000 0.966 70 K CB -0.449 32.053 32.500 0.004 0.000 0.759 70 K HN 0.516 nan 8.250 nan 0.000 0.454 71 D N 1.541 121.950 120.400 0.015 0.000 2.412 71 D HA 0.113 4.753 4.640 0.000 0.000 0.257 71 D C -0.009 176.326 176.300 0.057 0.000 1.217 71 D CA 0.233 54.256 54.000 0.039 0.000 0.897 71 D CB 0.499 41.327 40.800 0.047 0.000 1.132 71 D HN 0.294 nan 8.370 nan 0.000 0.493 72 R N 1.820 122.344 120.500 0.040 0.000 2.543 72 R HA 0.531 4.871 4.340 0.000 0.000 0.268 72 R C -0.385 175.965 176.300 0.082 0.000 1.067 72 R CA -0.682 55.413 56.100 -0.008 0.000 1.142 72 R CB 0.865 31.178 30.300 0.021 0.000 1.110 72 R HN 0.514 nan 8.270 nan 0.000 0.549 73 Y N -3.071 117.315 120.300 0.142 0.000 2.705 73 Y HA 0.515 5.065 4.550 0.000 0.000 0.332 73 Y C -1.022 174.969 175.900 0.151 0.000 1.221 73 Y CA -1.380 56.794 58.100 0.123 0.000 1.059 73 Y CB 1.119 39.646 38.460 0.112 0.000 1.298 73 Y HN 0.449 nan 8.280 nan 0.000 0.459 74 S N 0.975 116.954 115.700 0.466 0.000 2.501 74 S HA 0.808 5.278 4.470 0.000 0.000 0.301 74 S C -1.627 173.207 174.600 0.390 0.000 1.096 74 S CA -0.391 57.990 58.200 0.302 0.000 1.063 74 S CB 0.430 63.716 63.200 0.143 0.000 1.042 74 S HN 1.016 nan 8.310 nan 0.000 0.494 75 Y N 0.724 121.163 120.300 0.232 0.000 2.597 75 Y HA 0.787 5.337 4.550 -0.000 0.000 0.340 75 Y C -0.497 175.495 175.900 0.154 0.000 1.097 75 Y CA -1.009 57.200 58.100 0.181 0.000 1.037 75 Y CB 0.887 39.481 38.460 0.223 0.000 1.305 75 Y HN 0.498 nan 8.280 nan 0.000 0.463 76 S N 1.771 117.620 115.700 0.248 0.000 2.718 76 S HA 0.428 4.898 4.470 0.000 0.000 0.300 76 S C -1.672 173.171 174.600 0.405 0.000 1.117 76 S CA -0.708 57.587 58.200 0.159 0.000 1.002 76 S CB 0.925 64.194 63.200 0.115 0.000 1.092 76 S HN 0.889 nan 8.310 nan 0.000 0.542 77 W N 4.549 125.900 121.300 0.086 0.000 2.317 77 W HA 0.353 5.013 4.660 0.000 0.000 0.290 77 W C -0.664 175.892 176.519 0.062 0.000 0.937 77 W CA -0.680 56.736 57.345 0.120 0.000 1.790 77 W CB 0.247 29.766 29.460 0.099 0.000 1.847 77 W HN 0.427 nan 8.180 nan 0.000 0.411 78 K N 3.837 124.158 120.400 -0.131 0.000 2.234 78 K HA 0.095 4.415 4.320 0.000 0.000 0.277 78 K C -0.139 176.239 176.600 -0.370 0.000 1.038 78 K CA 0.156 56.322 56.287 -0.201 0.000 0.888 78 K CB 0.870 33.322 32.500 -0.080 0.000 1.091 78 K HN 0.572 nan 8.250 nan 0.000 0.467 79 D N 3.657 123.833 120.400 -0.374 0.000 2.689 79 D HA -0.178 4.462 4.640 0.000 0.000 0.237 79 D C -0.795 175.170 176.300 -0.558 0.000 1.148 79 D CA 1.188 54.976 54.000 -0.354 0.000 0.656 79 D CB -0.699 39.974 40.800 -0.213 0.000 1.050 79 D HN 0.752 nan 8.370 nan 0.000 0.426 80 K N -1.194 118.566 120.400 -1.066 0.000 3.148 80 K HA -0.216 4.104 4.320 0.000 0.000 0.267 80 K C -0.690 175.136 176.600 -1.289 0.000 0.996 80 K CA 1.286 56.622 56.287 -1.584 0.000 0.737 80 K CB -1.670 30.549 32.500 -0.469 0.000 1.308 80 K HN 0.354 nan 8.250 nan 0.000 0.470 81 T N 0.594 114.447 114.554 -1.169 0.000 3.071 81 T HA 0.389 4.739 4.350 0.000 0.000 0.311 81 T C 0.098 174.774 174.700 -0.040 0.000 1.042 81 T CA -0.739 61.135 62.100 -0.375 0.000 1.028 81 T CB 1.383 70.115 68.868 -0.225 0.000 1.068 81 T HN 0.151 nan 8.240 nan 0.000 0.451 82 I N 3.169 123.873 120.570 0.223 0.000 2.494 82 I HA 0.168 4.338 4.170 0.000 0.000 0.289 82 I C -0.124 176.094 176.117 0.167 0.000 1.106 82 I CA -0.195 61.284 61.300 0.297 0.000 1.369 82 I CB 0.440 38.491 38.000 0.085 0.000 1.410 82 I HN 0.262 nan 8.210 nan 0.000 0.523 83 V N 6.883 126.943 119.914 0.244 0.000 2.311 83 V HA 0.139 4.259 4.120 0.000 0.000 0.275 83 V C 0.130 176.341 176.094 0.194 0.000 1.022 83 V CA -0.686 61.705 62.300 0.151 0.000 0.830 83 V CB 1.018 32.904 31.823 0.104 0.000 1.012 83 V HN 0.802 nan 8.190 nan 0.000 0.452 84 c N 4.696 123.364 118.600 0.112 0.000 2.648 84 c HA 0.276 4.846 4.570 0.000 0.000 0.406 84 c C 1.828 175.969 174.090 0.084 0.000 1.406 84 c CA 0.451 56.835 56.329 0.092 0.000 1.610 84 c CB -0.463 42.033 42.510 -0.023 0.000 2.451 84 c HN 1.079 nan 8.230 nan 0.000 0.608 85 G N 2.216 111.091 108.800 0.124 0.000 2.662 85 G HA2 0.024 3.984 3.960 0.000 0.000 0.212 85 G HA3 0.024 3.984 3.960 0.000 0.000 0.212 85 G C 0.458 175.394 174.900 0.061 0.000 1.141 85 G CA 0.071 45.223 45.100 0.087 0.000 0.797 85 G HN 0.696 nan 8.290 nan 0.000 0.531 86 E N -0.251 119.985 120.200 0.060 0.000 2.467 86 E HA 0.317 4.667 4.350 0.000 0.000 0.264 86 E C 1.409 178.019 176.600 0.016 0.000 1.020 86 E CA 0.830 57.254 56.400 0.039 0.000 0.945 86 E CB 0.512 30.221 29.700 0.016 0.000 0.942 86 E HN 0.311 nan 8.360 nan 0.000 0.449 87 N N 2.475 121.186 118.700 0.018 0.000 2.348 87 N HA -0.011 4.729 4.740 0.000 0.000 0.183 87 N C 0.802 176.314 175.510 0.004 0.000 1.094 87 N CA 0.525 53.581 53.050 0.010 0.000 0.885 87 N CB -0.279 nan 38.487 nan 0.000 1.065 87 N HN 0.478 nan 8.380 nan 0.000 0.472 91 c N 0.541 119.127 118.600 -0.023 0.000 2.376 91 c HA -0.134 4.436 4.570 0.000 0.000 0.275 91 c C 2.420 176.482 174.090 -0.048 0.000 1.200 91 c CA 1.386 57.696 56.329 -0.032 0.000 1.756 91 c CB -1.335 41.161 42.510 -0.023 0.000 2.050 91 c HN 0.254 nan 8.230 nan 0.000 0.460 92 L N 0.552 121.755 121.223 -0.034 0.000 2.083 92 L HA -0.147 4.193 4.340 0.000 0.000 0.209 92 L C 2.622 179.382 176.870 -0.184 0.000 1.083 92 L CA 1.988 56.796 54.840 -0.054 0.000 0.752 92 L CB -0.760 41.318 42.059 0.032 0.000 0.899 92 L HN 0.366 nan 8.230 nan 0.000 0.433 93 K N 0.824 121.152 120.400 -0.119 0.000 2.002 93 K HA -0.213 4.107 4.320 0.000 0.000 0.209 93 K C 1.874 178.388 176.600 -0.143 0.000 1.048 93 K CA 1.677 57.886 56.287 -0.130 0.000 0.930 93 K CB -0.213 32.249 32.500 -0.063 0.000 0.714 93 K HN 0.214 nan 8.250 nan 0.000 0.438 94 E N -0.173 119.971 120.200 -0.093 0.000 2.049 94 E HA -0.217 4.133 4.350 0.000 0.000 0.198 94 E C 1.921 178.476 176.600 -0.074 0.000 1.007 94 E CA 1.479 57.840 56.400 -0.066 0.000 0.809 94 E CB -0.314 29.361 29.700 -0.041 0.000 0.749 94 E HN 0.280 nan 8.360 nan 0.000 0.450 95 L N 1.090 122.252 121.223 -0.102 0.000 1.989 95 L HA -0.218 4.122 4.340 0.000 0.000 0.211 95 L C 2.483 179.278 176.870 -0.125 0.000 1.071 95 L CA 2.087 56.886 54.840 -0.068 0.000 0.749 95 L CB -1.185 40.829 42.059 -0.075 0.000 0.890 95 L HN 0.307 nan 8.230 nan 0.000 0.431 96 c N 0.312 118.595 118.600 -0.529 0.000 2.393 96 c HA -0.184 4.386 4.570 0.000 0.000 0.276 96 c C 2.736 176.698 174.090 -0.212 0.000 1.215 96 c CA 1.370 57.269 56.329 -0.718 0.000 1.743 96 c CB -1.078 40.911 42.510 -0.867 0.000 2.044 96 c HN 0.688 nan 8.230 nan 0.000 0.464 97 E N -0.034 120.078 120.200 -0.146 0.000 2.085 97 E HA -0.197 4.153 4.350 0.000 0.000 0.194 97 E C 2.328 178.930 176.600 0.003 0.000 0.994 97 E CA 1.679 58.044 56.400 -0.060 0.000 0.801 97 E CB -0.961 28.712 29.700 -0.046 0.000 0.743 97 E HN 0.796 nan 8.360 nan 0.000 0.453 98 c N 1.415 120.043 118.600 0.047 0.000 2.413 98 c HA -0.152 4.418 4.570 0.000 0.000 0.276 98 c C 2.245 176.502 174.090 0.279 0.000 1.236 98 c CA 0.910 57.316 56.329 0.127 0.000 1.735 98 c CB -0.838 41.754 42.510 0.138 0.000 2.031 98 c HN 0.420 nan 8.230 nan 0.000 0.474 99 D N 0.366 120.944 120.400 0.296 0.000 2.144 99 D HA -0.125 4.515 4.640 0.000 0.000 0.200 99 D C 2.122 178.423 176.300 0.001 0.000 0.978 99 D CA 0.995 55.133 54.000 0.230 0.000 0.833 99 D CB -0.519 40.460 40.800 0.298 0.000 0.961 99 D HN 0.568 nan 8.370 nan 0.000 0.470 100 K N 0.950 121.334 120.400 -0.028 0.000 2.026 100 K HA -0.113 4.207 4.320 0.000 0.000 0.208 100 K C 2.062 178.630 176.600 -0.054 0.000 1.048 100 K CA 1.343 57.583 56.287 -0.079 0.000 0.929 100 K CB -0.077 32.380 32.500 -0.072 0.000 0.713 100 K HN 0.010 nan 8.250 nan 0.000 0.439 101 A N 0.926 123.735 122.820 -0.017 0.000 1.908 101 A HA -0.152 4.168 4.320 0.000 0.000 0.218 101 A C 2.263 179.814 177.584 -0.055 0.000 1.181 101 A CA 1.848 53.874 52.037 -0.017 0.000 0.627 101 A CB -0.853 18.155 19.000 0.014 0.000 0.818 101 A HN 0.284 nan 8.150 nan 0.000 0.445 102 V N -0.445 119.419 119.914 -0.082 0.000 2.379 102 V HA -0.090 4.030 4.120 0.000 0.000 0.245 102 V C 2.806 178.740 176.094 -0.266 0.000 1.044 102 V CA 2.105 64.275 62.300 -0.216 0.000 1.036 102 V CB -0.709 30.811 31.823 -0.504 0.000 0.664 102 V HN 0.613 nan 8.190 nan 0.000 0.453 103 A N -0.022 122.655 122.820 -0.238 0.000 1.883 103 A HA -0.193 4.127 4.320 0.000 0.000 0.217 103 A C 2.147 179.632 177.584 -0.165 0.000 1.186 103 A CA 2.284 54.184 52.037 -0.229 0.000 0.624 103 A CB -0.626 18.269 19.000 -0.175 0.000 0.822 103 A HN 0.576 nan 8.150 nan 0.000 0.444 104 I N -0.985 119.522 120.570 -0.105 0.000 2.142 104 I HA -0.310 3.860 4.170 0.000 0.000 0.240 104 I C 2.759 178.829 176.117 -0.078 0.000 1.078 104 I CA 1.455 62.717 61.300 -0.063 0.000 1.343 104 I CB -0.463 37.516 38.000 -0.036 0.000 1.046 104 I HN 0.586 nan 8.210 nan 0.000 0.405 105 c N 1.361 119.905 118.600 -0.093 0.000 2.413 105 c HA -0.176 4.394 4.570 0.000 0.000 0.276 105 c C 2.798 176.818 174.090 -0.117 0.000 1.236 105 c CA 0.895 57.172 56.329 -0.086 0.000 1.735 105 c CB -1.091 41.370 42.510 -0.081 0.000 2.031 105 c HN 0.394 nan 8.230 nan 0.000 0.474 106 L N 0.601 121.697 121.223 -0.210 0.000 2.013 106 L HA -0.202 4.138 4.340 0.000 0.000 0.212 106 L C 2.965 179.753 176.870 -0.137 0.000 1.073 106 L CA 2.316 56.985 54.840 -0.285 0.000 0.753 106 L CB -0.904 40.756 42.059 -0.665 0.000 0.890 106 L HN 0.457 nan 8.230 nan 0.000 0.432 107 R N 0.693 121.123 120.500 -0.116 0.000 2.080 107 R HA -0.222 4.118 4.340 0.000 0.000 0.236 107 R C 2.076 178.366 176.300 -0.017 0.000 1.137 107 R CA 2.069 58.142 56.100 -0.045 0.000 0.943 107 R CB -0.278 30.005 30.300 -0.029 0.000 0.846 107 R HN 0.410 nan 8.270 nan 0.000 0.431 108 E N -0.101 120.084 120.200 -0.024 0.000 2.171 108 E HA -0.172 4.178 4.350 0.000 0.000 0.197 108 E C 0.893 177.496 176.600 0.005 0.000 0.997 108 E CA 1.050 57.445 56.400 -0.009 0.000 0.810 108 E CB -0.080 29.610 29.700 -0.016 0.000 0.738 108 E HN 0.470 nan 8.360 nan 0.000 0.467 109 N N 0.225 118.930 118.700 0.007 0.000 2.235 109 N HA 0.094 4.834 4.740 0.000 0.000 0.209 109 N C 1.247 176.809 175.510 0.086 0.000 1.122 109 N CA 0.027 53.099 53.050 0.037 0.000 0.845 109 N CB 0.513 39.015 38.487 0.026 0.000 1.004 109 N HN 0.155 nan 8.380 nan 0.000 0.499 110 L N 0.333 121.601 121.223 0.074 0.000 2.261 110 L HA -0.086 4.254 4.340 0.000 0.000 0.216 110 L C 2.237 179.173 176.870 0.110 0.000 1.114 110 L CA 0.982 55.879 54.840 0.096 0.000 0.777 110 L CB -0.326 41.753 42.059 0.032 0.000 0.910 110 L HN 0.210 nan 8.230 nan 0.000 0.440 111 G N -1.145 107.705 108.800 0.083 0.000 2.448 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 111 G C 1.346 176.308 174.900 0.103 0.000 1.127 111 G CA 1.206 46.352 45.100 0.077 0.000 0.766 111 G HN 0.463 nan 8.290 nan 0.000 0.552 112 T N -3.492 111.139 114.554 0.128 0.000 3.174 112 T HA 0.281 4.631 4.350 0.000 0.000 0.269 112 T C 0.297 175.127 174.700 0.217 0.000 1.017 112 T CA -0.834 61.352 62.100 0.143 0.000 0.899 112 T CB -0.272 68.664 68.868 0.113 0.000 1.077 112 T HN 0.142 nan 8.240 nan 0.000 0.552 113 Y N 3.009 123.372 120.300 0.105 0.000 2.632 113 Y HA 0.355 4.905 4.550 -0.000 0.000 0.329 113 Y C 0.062 176.085 175.900 0.204 0.000 1.174 113 Y CA -0.447 57.740 58.100 0.145 0.000 1.469 113 Y CB 0.328 38.805 38.460 0.028 0.000 1.242 113 Y HN 0.184 nan 8.280 nan 0.000 0.540 114 N N 6.052 124.796 118.700 0.072 0.000 2.483 114 N HA 0.135 4.875 4.740 0.000 0.000 0.267 114 N C 0.124 175.539 175.510 -0.158 0.000 0.998 114 N CA -0.412 52.627 53.050 -0.018 0.000 0.918 114 N CB 1.196 39.573 38.487 -0.183 0.000 1.215 114 N HN 0.750 nan 8.380 nan 0.000 0.500 115 K N 2.682 123.089 120.400 0.011 0.000 2.281 115 K HA -0.015 4.305 4.320 0.000 0.000 0.203 115 K C 1.278 177.793 176.600 -0.141 0.000 1.046 115 K CA 0.610 56.922 56.287 0.042 0.000 0.938 115 K CB 0.309 32.888 32.500 0.132 0.000 0.737 115 K HN 0.568 nan 8.250 nan 0.000 0.458 116 L N 0.251 121.309 121.223 -0.275 0.000 2.549 116 L HA -0.121 4.219 4.340 0.000 0.000 0.229 116 L C 1.187 177.829 176.870 -0.380 0.000 1.158 116 L CA 1.145 55.798 54.840 -0.311 0.000 0.842 116 L CB -0.533 41.309 42.059 -0.361 0.000 0.952 116 L HN 0.173 nan 8.230 nan 0.000 0.452 117 Y N -0.398 119.664 120.300 -0.397 0.000 2.462 117 Y HA 0.158 4.708 4.550 0.000 0.000 0.261 117 Y C 1.303 176.861 175.900 -0.570 0.000 1.146 117 Y CA -0.725 57.011 58.100 -0.607 0.000 1.283 117 Y CB -0.100 37.592 38.460 -1.279 0.000 1.090 117 Y HN 0.018 nan 8.280 nan 0.000 0.526 118 R N 0.398 120.684 120.500 -0.358 0.000 2.570 118 R HA -0.013 4.327 4.340 0.000 0.000 0.277 118 R C -0.568 175.472 176.300 -0.434 0.000 1.039 118 R CA 0.115 55.908 56.100 -0.511 0.000 1.065 118 R CB -0.201 29.646 30.300 -0.755 0.000 0.964 118 R HN 0.276 nan 8.270 nan 0.000 0.428 119 Y N -1.515 118.821 120.300 0.059 0.000 3.589 119 Y HA -0.328 4.222 4.550 0.000 0.000 0.218 119 Y C 0.383 176.291 175.900 0.013 0.000 1.234 119 Y CA 0.650 58.768 58.100 0.030 0.000 1.576 119 Y CB -2.709 35.754 38.460 0.005 0.000 1.487 119 Y HN 0.636 nan 8.280 nan 0.000 0.616 120 H N 1.716 120.786 119.070 0.000 0.000 2.764 120 H HA 0.362 4.918 4.556 0.000 0.000 0.341 120 H C 0.347 175.632 175.328 -0.071 0.000 1.072 120 H CA -0.243 55.789 56.048 -0.026 0.000 1.444 120 H CB 0.649 30.387 29.762 -0.040 0.000 1.458 120 H HN 0.375 nan 8.280 nan 0.000 0.572 121 L N 5.522 126.410 121.223 -0.558 0.000 2.416 121 L HA 0.005 4.345 4.340 0.000 0.000 0.272 121 L C 2.025 178.713 176.870 -0.304 0.000 1.161 121 L CA 0.063 54.575 54.840 -0.547 0.000 0.845 121 L CB 0.781 42.153 42.059 -1.146 0.000 1.119 121 L HN 0.672 nan 8.230 nan 0.000 0.464 122 K N 2.938 123.268 120.400 -0.117 0.000 2.057 122 K HA -0.013 4.307 4.320 0.000 0.000 0.207 122 K C -1.312 175.332 176.600 0.072 0.000 1.049 122 K CA 0.347 56.653 56.287 0.032 0.000 0.931 122 K CB -0.550 31.968 32.500 0.030 0.000 0.714 122 K HN 0.394 nan 8.250 nan 0.000 0.440 126 c N 2.302 121.104 118.600 0.336 0.000 2.319 126 c HA 0.503 5.073 4.570 0.000 0.000 0.323 126 c C 0.614 174.788 174.090 0.141 0.000 1.277 126 c CA -0.904 55.566 56.329 0.236 0.000 1.517 126 c CB 0.726 43.353 42.510 0.195 0.000 2.206 126 c HN 0.246 nan 8.230 nan 0.000 0.486 130 A N 3.184 126.070 122.820 0.110 0.000 2.388 130 A HA 0.293 4.613 4.320 0.000 0.000 0.257 130 A C -0.407 177.265 177.584 0.148 0.000 1.095 130 A CA -0.203 51.951 52.037 0.195 0.000 0.791 130 A CB 0.204 19.352 19.000 0.248 0.000 1.029 130 A HN 0.727 nan 8.150 nan 0.000 0.489 131 D N 1.636 122.150 120.400 0.190 0.000 2.399 131 D HA 0.119 4.759 4.640 0.000 0.000 0.241 131 D C -0.103 176.265 176.300 0.114 0.000 1.133 131 D CA 0.297 54.373 54.000 0.127 0.000 0.890 131 D CB 0.640 41.511 40.800 0.118 0.000 1.201 131 D HN 0.644 nan 8.370 nan 0.000 0.432 132 D N 0.547 120.982 120.400 0.058 0.000 2.472 132 D HA -0.058 4.582 4.640 0.000 0.000 0.237 132 D C 0.658 176.977 176.300 0.030 0.000 1.141 132 D CA -0.238 53.776 54.000 0.023 0.000 0.875 132 D CB 0.345 41.154 40.800 0.016 0.000 1.192 132 D HN 0.206 nan 8.370 nan 0.000 0.450 133 c N 0.000 118.589 118.600 -0.019 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 133 c CB 0.000 42.470 42.510 -0.067 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568